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Abstract

API Phonons is a Python software package to predict the transport dynamics of heat-carrying phonons. Using the powerful syntax of Python, this package provides modules and functions interfacing between different packages for atomistic simulations, lattice dynamics, and phonon-phonon interaction calculations including LAMMPS, Quippy, Phonopy, and ShengBTE. API Phonons enabled complex phonon calculations, including (1) extracting harmonic and anharmonic force constants from arbitrary interatomic potentials, which can be used as inputs for solving Boltzmann transport equations; (2) predicting thermal conductivity using Kubo's linear response theory, which captures both quasiparticle transport and inter-band coherent transport; and (3) modeling of ultrafast pump-probe thermal responses using a Green's function approach based on mode-resolved phonon properties for studying ballistic, hydrodynamic, and diffusive transport dynamics. The package provides a flexible, easy-to-use, and extensive platform for modeling phonon transport physics through Python programming.

Details

1009240
Title
API Phonons: Python Interfaces for Phonon Transport Modeling
Publication title
arXiv.org; Ithaca
Publication year
2024
Publication date
Dec 16, 2024
Section
Condensed Matter; Physics (Other)
Publisher
Cornell University Library, arXiv.org
Source
arXiv.org
Place of publication
Ithaca
Country of publication
United States
University/institution
Cornell University Library arXiv.org
e-ISSN
2331-8422
Source type
Working Paper
Language of publication
English
Document type
Working Paper
Publication history
 
 
Online publication date
2024-12-17
Milestone dates
2024-11-12 (Submission v1); 2024-12-16 (Submission v2)
Publication history
 
 
   First posting date
17 Dec 2024
ProQuest document ID
3128034521
Document URL
https://www.proquest.com/working-papers/api-phonons-python-interfaces-phonon-transport/docview/3128034521/se-2?accountid=208611
Full text outside of ProQuest
Copyright
© 2024. This work is published under http://arxiv.org/licenses/nonexclusive-distrib/1.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.
Last updated
2024-12-18
Database
2 databases
  • ProQuest One Academic
  • ProQuest One Academic